MMsINC Database Search


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MMsINC code: MMs01832278

Type: Ionized
Formula: C₁₉H₁₆N₃O₄S-

SMILES:

S\1\C(=C/c2cc(n(c2C)-c2ccc(cc2)C(=O)[O-])C)\C(=O)N/C/1=N\C(=
O)C

InChI:

InChI=1/C19H17N3O4S/c1-10-8-14(9-16-17(24)21-19(27-16)20-12(3)23)11(2)22(10)15-6-4-13(5-7-15)18(25)26/h4-9H,1-3H3,(H,25,26)(H,20,21,23,24)/p-1/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3742 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -4.59782	SlogP: 1.56404	Reactive groups: 0

Topological Properties
Globularity: 0.05996	Sterimol/B1: 2.17767	Sterimol/B2: 2.43164	Sterimol/B3: 5.09466
Sterimol/B4: 7.77499	Sterimol/L: 19.4182

Surface and Volume Properties
Accessible surface: 632.432	Positive charged surface: 314.007	Negative charged surface: 318.425	Volume: 345.125
Hydrophobic surface: 370.308	Hydrophilic surface: 262.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01832277
IBS-ZINC02323699